[Re:02] strange relativistic (sra, srals) DOS

Posted on : January 05, 2022 (Wed) 18:39:35

by Rafal Topolnicki

Dear Hitoshi GOMI,

Thank you very much for your fast and accurate answer. This was super helpful.
I did as you recommended and the calculation converged to correct DOS (no peaks). I tested values of ewidth myself prior to posting the topic but didn't go as low as 0.6.
While reading the BBS and some manuals I had an impression that all calculation parameters should be consistent across all calculations (go, dos, spc) while you suggest having different values of ewidth for go (0.6) and dos (0.8). Only very recently I found a post regarding this issue
http://gomisai.blog75.fc2.com/blog-entry-723.html

There is still something I don't understand. If the problem is due to the core electrons, why do we see no peak when summing up contributions from individual atoms? Both atom-wise and total-dos should describe the same electronic structure.

I would also like to study my system under high pressure. The lattice constant is then 5.614. For this system I used even smaller ewidths (0.6, 0.5, 0.45) but peak is still present around Fermi level. For even lower values of ewidth (0.4, 0.3, etc) there is no convergence and resulting DOS makes no sense - probably contour energy does not include all valence states.
Following ideas form http://gomisai.blog75.fc2.com/blog-entry-709.html I tried to use large ewidth (up to 3) to include core states, but then the calculations does not converge (different pmix tested) - I got message
***msg in spmain...new ew and ez generated:
Is there a solution for this problem (not having a peak in the DOS)? Should I look more densely for ewidth for which contour goes exactly between the core and valence states? Or perhaps the high pressure conditions are beyond the capabilities of the method?

Best regards,
Rafal Topolnicki